#------------------------------------------------------------------------------
#$Date: 2017-09-27 04:48:46 +0200 (Wed 27 de Sep de 2017) $
#$Revision: 201333 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/43/7044337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7044337
loop_
_publ_author_name
'Wagner, Frank R.'
'Zheng, Qiang'
'Gumeniuk, Roman'
'Bende, David'
'Prots, Yurii'
'Bobnar, Matej'
'Hu, Dong-Li'
'Burkhardt, Ulrich'
'Grin, Yuri'
'Leithe-Jasper, Andreas'
_publ_section_title
;
 Hierarchical and chemical space partitioning in new intermetallic borides
 MNi21B20 (M = In, Sn)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02501G
_journal_year                    2017
_chemical_formula_sum            'B20 In Ni21'
_chemical_formula_weight         1563.92
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2017-07-07 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.16607(9)
_cell_length_b                   7.16607(9)
_cell_length_c                   7.16607(9)
_cell_measurement_temperature    80
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      1
_cell_volume                     367.996(8)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      80
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Silicon Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400730
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_theta_max         20.2
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    7.056
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.080
_pd_proc_ls_prof_wR_factor       0.102
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.064
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c7dt02501g2.cif
_cod_data_source_block           InNi21B20
_cod_original_cell_volume        367.99(2)
_cod_database_code               7044337
loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' y, x, z'
' x, z, y'
' z, y, x'
' y, x, -z'
' x, z, -y'
' z, y, -x'
' y, -x, z'
' x, -z, y'
' z, -y, x'
' y, -x, -z'
' x, -z, -y'
' z, -y, -x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
'-y, -x, -z'
'-x, -z, -y'
'-z, -y, -x'
'-y, -x, z'
'-x, -z, y'
'-z, -y, x'
'-y, x, -z'
'-x, z, -y'
'-z, y, -x'
'-y, x, z'
'-x, z, y'
'-z, y, x'
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
In 0.97(2) 0.97(2) 0.97(2) 0 0 0
Ni1 0.79(3) 0.79(3) 0.95(5) 0 0 0
Ni2 0.72(2) 0.86(4) 0.72(2) 0 0 0
Ni3 0.90(1) 0.90(1) 0.64(3) 0.07(2) 0 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_occupancy
In In 0 0 0 Bani 0.97(1) 1.0
Ni1 Ni 0 0 0.5 Bani 0.85(3) 1.0
Ni2 Ni 0.5 0.2308(1) 0.5 Bani 0.77(2) 1.0
Ni3 Ni 0.28725(5) 0.28725(5) 0 Bani 0.81(1) 1.0
B1 B 0.2921(5) 0.2921(5) 0.2921(5) Biso 1.1(1) 1.0
B2 B 0.5 0.1990(4) 0.1990(4) Biso 0.98(7) 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In 1.00 -1.286 3.025 WinCSD
Ni Ni 21.00 .221 .387 WinCSD
B B 20.00 .000 .000 WinCSD
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ni3 In Ni3 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In Ni3 2.9110(4) . yes
In Ni1 3.5830(1) . yes
Ni1 B2 2.017(3) 3_555 yes
Ni1 Ni3 2.5615(4) 2_555 yes
Ni2 B1 2.152(3) . yes
Ni2 B2 2.169(3) . yes
Ni2 Ni3 2.7176(6) 3_555 yes
Ni2 Ni2 2.7278(9) 2_555 yes
Ni2 Ni2 3.308(1) 21_555 yes
Ni3 B1 2.094(3) . yes
Ni3 B2 2.181(2) . yes
Ni3 Ni3 2.9110(4) 2_555 yes
Ni3 Ni3 3.0493(6) 7_655 yes
B1 B2 1.763(4) . yes
